Information card for entry 4030750

Structure parameters

• Formula: C33 H51 N3 O6
• Calculated formula: C33 H51 N3 O6
• SMILES: O1[C@@H]2[C@@]3([C@@H]([C@@H](CCC)C)CC[C@H]3[C@H]3[C@H](C2)[C@@]2([C@@H]4C[C@H]3OCCN3C(=O)N(CC1)C(=O)N(CCO[C@H](CC2)C4)C3=O)C)C
• Title of publication: Cholate-based synthesis of size-tunable cage compounds.
• Authors of publication: Peng, Lingling; Mo, Fanyang; Zhang, Qinghai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1221 - 1228
• a: 8.339 ± 0.0002 Å
• b: 17.6239 ± 0.0005 Å
• c: 20.3855 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2995.97 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No